N-[1-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 696090
• Molecular Formular: C20H23FN6O
• Molecular Mass: 382.4346232
• Monoisotopic Mass: 382.19173761
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n[nH]c2)c2cc(F)ccc2)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C20H23FN6O/c1-14(28)24-19-5-8-23-27(19)18-6-9-26(10-7-18)13-16-12-22-25-20(16)15-3-2-4-17(21)11-15/h2-5,8,11-12,18H,6-7,9-10,13H2,1H3,(H,22,25)(H,24,28)
• InChIKey: KEOVEIDJPZASBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: N-[2-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)pyrazol-3-yl]acetamide
• Synonyms: N-[1-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.549746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8932793
• LogD (pH = 7.4): 0.8625
• Log P: 1.9593481
• Molar Refractivity: 117.8094 cm^3
• Polarizability: 40.78632 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.61
• LOG S: -4.41
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5